ChemSpider 2D Image | Zolimidine | C14H12N2O2S

Zolimidine

  • Molecular FormulaC14H12N2O2S
  • Average mass272.322 Da
  • Monoisotopic mass272.061951 Da
  • ChemSpider ID13985

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1222-57-7 [RN]
2-[4-(Methylsulfonyl)phenyl]imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
2-[4-(Methylsulfonyl)phenyl]imidazo[1,2-a]pyridine [ACD/IUPAC Name]
2-[4-(Méthylsulfonyl)phényl]imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
214-947-4 [EINECS]
Imidazo[1,2-a]pyridine, 2-[4-(methylsulfonyl)phenyl]- [ACD/Index Name]
Zolimidine [INN] [Wiki]
Zolimidinum [Latin]
Zoliridine
2-(4-(Methylsulfonyl)phenyl)imidazo(1,2-a)pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0752451 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2927 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 1222577; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 76.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 34.92
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.55
ACD/KOC (pH 7.4): 184.88
Polar Surface Area: 60 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 207.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-010  (Modified Grain method)
    MP  (exp database):  243 deg C
    Subcooled liquid VP: 9.15E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  288.3
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.25 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.947E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -10.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6179
   Biowin2 (Non-Linear Model)     :   0.2977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0236
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1024
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.22E-005 Pa (9.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3257 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2948
      Log Koc:  3.470 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.913 (BCF = 8.18)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.403E+009  hours   (1.001E+008 days)
    Half-Life from Model Lake : 2.622E+010  hours   (1.092E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000151        3.99         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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